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PUBCHEM-ZINC01436016

 MMsINC code: MMs02805382
Type: Neutral
Formula: C8H8N2O2
SMILES:   OC(=O)c1ccccc1C(N)=N
InChI:   InChI=1/C8H8N2O2/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H3,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -1.80716  SlogP: 0.66887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104694  Sterimol/B1: 2.6255  Sterimol/B2: 3.09818  Sterimol/B3: 3.17258
  Sterimol/B4: 5.76053  Sterimol/L: 9.55756 
 
 Surface and Volume Properties
  Accessible surface: 340.826  Positive charged surface: 203.703  Negative charged surface: 137.123  Volume: 149.75
  Hydrophobic surface: 152.058  Hydrophilic surface: 188.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.